2,2,2-trifluoroethyl 2-[(2,6-dimethyl-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl)oxy]-2-methylcyclohexane-1-carboxylate

C18H25F3O6 — CID 70882733

IUPAC2,2,2-trifluoroethyl 2-[(2,6-dimethyl-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl)oxy]-2-methylcyclohexane-1-carboxylate
SMILESCC1OC2C(C)C(=O)OC2C1OC1(C)CCCCC1C(=O)OCC(F)(F)F
InChIInChI=1S/C18H25F3O6/c1-9-12-14(26-15(9)22)13(10(2)25-12)27-17(3)7-5-4-6-11(17)16(23)24-8-18(19,20)21/h9-14H,4-8H2,1-3H3
InChIKeyNGKMETQDPHXUOT-UHFFFAOYSA-N
MW394.39 g/mol
LogP2.77
Rot. Bonds4

About 2,2,2-trifluoroethyl 2-[(2,6-dimethyl-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl)oxy]-2-methylcyclohexane-1-carboxylate

2,2,2-trifluoroethyl 2-[(2,6-dimethyl-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl)oxy]-2-methylcyclohexane-1-carboxylate (PubChem CID 70882733) has the molecular formula C18H25F3O6 and a molecular weight of 394.39 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[(2,6-dimethyl-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl)oxy]-2-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[(2,6-dimethyl-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl)oxy]-2-methylcyclohexane-1-carboxylate
PubChem CID70882733
Molecular FormulaC18H25F3O6
Molecular Weight394.39 g/mol
Exact Mass394.16
IUPAC Name2,2,2-trifluoroethyl 2-[(2,6-dimethyl-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl)oxy]-2-methylcyclohexane-1-carboxylate
SMILESCC1OC2C(C)C(=O)OC2C1OC1(C)CCCCC1C(=O)OCC(F)(F)F
InChIInChI=1S/C18H25F3O6/c1-9-12-14(26-15(9)22)13(10(2)25-12)27-17(3)7-5-4-6-11(17)16(23)24-8-18(19,20)21/h9-14H,4-8H2,1-3H3
InChIKeyNGKMETQDPHXUOT-UHFFFAOYSA-N
XLogP2.77
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2,2,2-trifluoroethyl 2-[(2,6-dimethyl-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl)oxy]-2-methylcyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-[(2,6-dimethyl-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl)oxy]-2-methylcyclohexane-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[(2,6-dimethyl-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl)oxy]-2-methylcyclohexane-1-carboxylate (CID 70882733) is 2,2,2-trifluoroethyl 2-[(2,6-dimethyl-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl)oxy]-2-methylcyclohexane-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[(2,6-dimethyl-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl)oxy]-2-methylcyclohexane-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[(2,6-dimethyl-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl)oxy]-2-methylcyclohexane-1-carboxylate is CC1OC2C(C)C(=O)OC2C1OC1(C)CCCCC1C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 2-[(2,6-dimethyl-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl)oxy]-2-methylcyclohexane-1-carboxylate?
The InChIKey is NGKMETQDPHXUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3O6/c1-9-12-14(26-15(9)22)13(10(2)25-12)27-17(3)7-5-4-6-11(17)16(23)24-8-18(19,20)21/h9-14H,4-8H2,1-3H3.
What are the key properties of 2,2,2-trifluoroethyl 2-[(2,6-dimethyl-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl)oxy]-2-methylcyclohexane-1-carboxylate?
2,2,2-trifluoroethyl 2-[(2,6-dimethyl-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl)oxy]-2-methylcyclohexane-1-carboxylate has a molecular weight of 394.39 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-[(2,6-dimethyl-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl)oxy]-2-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 70882733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).